[CP2K-user] Cp2k tutorials for beginners

Brian Day 22b... at gmail.com
Thu Apr 4 18:40:51 UTC 2019

Hello Safaa,

Here is a list of "How to's" for CP2K: https://www.cp2k.org/howto.

As a beginner, I would recommend building a virtual machine on your 
computer and installing a pre-complied serial version of CP2K for use on 
Linux. This will save you the headache of having to compile it yourself, as 
well as prevent you from making any accidental changes to your machine. 
Here is a link to the download: https://www.cp2k.org/download. I believe 
you can follow the instructions for the ubuntu alternative after setting up 
a virtual machine with a program like VirtualBox (It's been some time since 
I've done this myself, but I remember it working). 

Note that you will not be able to run large jobs on the serial version. If 
you would like to run larger jobs, you will likely need to get access to a 
cluster which has CP2K complied and installed and run the jobs in parallel.

As for a link to specific tutorials, here is one for energy calculations (
https://www.cp2k.org/howto:static_calculation) and another for geometry 
optimizations (https://www.cp2k.org/howto:geometry_optimisation). These are 
probably two of the most common uses of DFT, though I say that as a 
relatively new user myself. Note that he two links I've provided are for 
DFT calculations. CP2K is capable of molecular dynamics simulations, as 
well as some other types of calculations. Depending on what you want to use 
it for, you may need to find other tutorials, but I'm sure there are 
several out there. 

Hope this helps!

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